3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide

C22H18N6O3 — CID 73225914

IUPAC3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ncccn1)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=NO
InChIInChI=1S/C22H18N6O3/c29-22(26-12-19-24-7-1-8-25-19)21-20(16-6-9-23-11-18(16)31-21)27-14-3-4-15-13(10-14)2-5-17(15)28-30/h1,3-4,6-11,27,30H,2,5,12H2,(H,26,29)
InChIKeyUBEHUTPIQLKBGB-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.42
Rot. Bonds5

About 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide

3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide (PubChem CID 73225914) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide
PubChem CID73225914
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ncccn1)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=NO
InChIInChI=1S/C22H18N6O3/c29-22(26-12-19-24-7-1-8-25-19)21-20(16-6-9-23-11-18(16)31-21)27-14-3-4-15-13(10-14)2-5-17(15)28-30/h1,3-4,6-11,27,30H,2,5,12H2,(H,26,29)
InChIKeyUBEHUTPIQLKBGB-UHFFFAOYSA-N
XLogP3.42
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide (CID 73225914) is 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide is O=C(NCc1ncccn1)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=NO.
What is the InChIKey of 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is UBEHUTPIQLKBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c29-22(26-12-19-24-7-1-8-25-19)21-20(16-6-9-23-11-18(16)31-21)27-14-3-4-15-13(10-14)2-5-17(15)28-30/h1,3-4,6-11,27,30H,2,5,12H2,(H,26,29).
What are the key properties of 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide?
3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxyimino-2,3-dihydroinden-5-yl)amino]-N-(pyrimidin-2-ylmethyl)furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 73225914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).